Dear QE users,The file is not converging !Pls modify the input file to make it more meaningful--------------------------------------------------------------------------------------------&control calculation = 'vc-relax', restart_mode = 'from_scratch', pseudo_dir= '/home/sohail/scratch/pseudo', outdir= './OUT', prefix= 'Cu2Se', / &system ibrav = 12, a = 12.585581, b = 12.385270, c = 7.938743, cosAC = 0, cosAB = -0.043619, cosBC = 0, nat = 12, ntyp = 2, ecutwfc = 150, ecutrho = 600, occupations = 'smearing', smearing = 'gaussian', degauss = 0.005, nspin = 2, starting_magnetization(1) = 0.1d0, / &electrons mixing_beta = 0.3, conv_thr = 1.0d-7, electron_maxstep = 900, / &ions ion_dynamics = 'bfgs', / &cell cell_dynamics = 'bfgs', / ATOMIC_SPECIES Se 78.96 Se.pbe-van.UPF Cu 63.54 Cu.pbe-n-van_ak.UPF ATOMIC_POSITIONS crystal Se 0.34218714 0.69443441 0.56460842 Se 0.15781286 0.30556559 0.06460842 Se 0.65781286 0.30556559 0.43539158 Se 0.84218714 0.69443441 0.93539158 Cu 0.17031970 0.93402750 0.92267302 Cu 0.32968030 0.06597250 0.42267302 Cu 0.82968030 0.06597250 0.07732698 Cu 0.67000000 0.93402750 0.57732698 Cu 0.99337285 0.20757370 0.57686247 Cu 0.50662715 0.79242630 0.07686247 Cu 0.00662715 0.79242630 0.42313753 Cu 0.49337285 0.20757370 0.92313753 K_POINTS AUTOMATIC 8 8 8 0 0 0 ---------------------------------------------------------------------
Sohail AhmadKing Khalid UniversityAbha, Saudi Arabia--------------------------------------------------------------------
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